MassBank Record: AU106503

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Oxfendazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU106503
RECORD_TITLE: Oxfendazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1065

CH$NAME: Oxfendazole CH$NAME: methyl N-[6-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H13N3O3S CH$EXACT_MASS: 315.0677623 CH$SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c3ccccc3 CH$IUPAC: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) CH$LINK: CAS 53716-50-0 CH$LINK: CHEBI 35812 CH$LINK: KEGG D05291 CH$LINK: PUBCHEM CID:40854 CH$LINK: INCHIKEY BEZZFPOZAYTVHN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 37316 CH$LINK: COMPTOX DTXSID9044112
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 238.1071 MS$FOCUSED_ION: PRECURSOR_M/Z 316.075 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0a4l-0950000000-c9aa9d43cb60924d738a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.006 C6H5OS+ 5 125.0056 3.89 146.0712 C8H8N3+ 6 146.0713 -0.36 159.0417 C8H5N3O+ 4 159.0427 -6.14 160.0449 C7[13]CH5N3O+ 1 160.0466 -10.91 175.0369 C8H5N3O2+ 6 175.0376 -3.95 191.0315 C8H5N3O3+ 5 191.0325 -5.48 191.0687 C9H9N3O2+ 7 191.0689 -1.26 192.0708 C8[13]CH9N3O2+ 1 192.0728 -10.81 207.0095 C8H5N3O2S+ 5 207.0097 -0.76 207.0633 C9H9N3O3+ 6 207.0638 -2.62 223.0585 C15H11S+ 5 223.0576 4.27 224.0643 C15H12S+ 4 224.0654 -5.02 239.0357 C9H9N3O3S+ 5 239.0359 -0.99 256.0886 C14H14N3S+ 4 256.0903 -6.55 266.0372 C14H8N3OS+ 2 266.0383 -3.84 267.0459 C14H9N3OS+ 1 267.0461 -0.74 268.0509 C14H10N3OS+ 2 268.0539 -11.17 284.0485 C14H10N3O2S+ 2 284.0488 -0.97 285.0511 C14H11N3O2S+ 2 285.0566 -19.37 299.0715 C15H13N3O2S+ 1 299.0723 -2.61 300.0744 C15H14N3O2S+ 1 300.0801 -19.13 316.0755 C15H14N3O3S+ 1 316.075 1.48 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 125.006 308 16 146.0712 732 39 159.0417 18392 999 160.0449 1052 57 175.0369 1428 77 191.0315 3092 167 191.0687 11248 610 192.0708 1092 59 207.0095 2236 121 207.0633 516 28 223.0585 2688 146 224.0643 368 19 239.0357 1800 97 256.0886 404 21 266.0372 776 42 267.0459 4164 226 268.0509 660 35 284.0485 4100 222 285.0511 776 42 299.0715 3488 189 300.0744 580 31 316.0755 748 40 //